Costa Tainara L G, Vieira Mariana A, Gonçalves Gustavo R, Cipriano Daniel F, Lacerda Valdemar, Gonçalves Arlan S, Scopel Wanderlã L, de Siervo Abner, Freitas Jair C C
Laboratory of Carbon and Ceramic Materials, Department of Physics, Federal University of Espírito Santo (UFES), Av. Fernando Ferrari, 514, 29075-910, Vitória, ES, Brazil.
Department of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada.
Phys Chem Chem Phys. 2023 Mar 1;25(9):6927-6943. doi: 10.1039/d2cp03666e.
Phosphorus-containing graphene-based hybrids are materials with outstanding properties for diverse applications. In this work, an easy route to produce phosphorus-graphene oxide hybrid materials is described, involving the use of variable amounts of HPO and HSO during the reaction of oxidation of a graphitic precursor. The physical and chemical features of the hybrids change significantly with the variation in the acid amounts used in the syntheses. XPS and solid-state C and P NMR results show that the hybrids contain large amounts of oxygen functional groups, with the phosphorus incorporation proceeding mostly through the formation of phosphate-like linkages and other functions with C-O-P bonds. The experimental findings are supported by DFT calculations, which allow the assessment of the energetics and the geometry of the interaction between phosphate groups and graphene-based models; these calculations are also used to predict the chemical shifts in the P and C NMR spectra of the models, which show good agreement with the experimentally observed solid-state NMR spectra.
含磷的石墨烯基杂化材料是具有出色性能、可用于多种应用的材料。在这项工作中，描述了一种制备磷-氧化石墨烯杂化材料的简便方法，该方法涉及在石墨前驱体氧化反应过程中使用不同量的HPO和HSO。杂化材料的物理和化学特性会随着合成过程中所用酸量的变化而显著改变。XPS以及固态碳和磷核磁共振结果表明，杂化材料含有大量的氧官能团，磷的掺入主要通过形成类似磷酸盐的键以及其他含C-O-P键的官能团来进行。实验结果得到了密度泛函理论（DFT）计算的支持，该计算能够评估磷酸盐基团与石墨烯基模型之间相互作用的能量学和几何结构；这些计算还用于预测模型的磷和碳核磁共振谱中的化学位移，其与实验观察到的固态核磁共振谱显示出良好的一致性。
